(4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one

C18H15FN2O5 — CID 71527552

IUPAC(4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one
SMILESCOc1ccc([C@@H](C[N+](=O)[O-])[C@@]2(F)C(=O)ON=C2c2ccccc2)cc1
InChIInChI=1S/C18H15FN2O5/c1-25-14-9-7-12(8-10-14)15(11-21(23)24)18(19)16(20-26-17(18)22)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3/t15-,18+/m1/s1
InChIKeyWWAYOOLRGZKDNI-QAPCUYQASA-N
MW358.33 g/mol
LogP2.72
Rot. Bonds6

About (4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one

(4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one (PubChem CID 71527552) has the molecular formula C18H15FN2O5 and a molecular weight of 358.33 g/mol. Its IUPAC name is (4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one
PubChem CID71527552
Molecular FormulaC18H15FN2O5
Molecular Weight358.33 g/mol
Exact Mass358.10
IUPAC Name(4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one
SMILESCOc1ccc([C@@H](C[N+](=O)[O-])[C@@]2(F)C(=O)ON=C2c2ccccc2)cc1
InChIInChI=1S/C18H15FN2O5/c1-25-14-9-7-12(8-10-14)15(11-21(23)24)18(19)16(20-26-17(18)22)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3/t15-,18+/m1/s1
InChIKeyWWAYOOLRGZKDNI-QAPCUYQASA-N
XLogP2.72
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one (CID 71527552) is (4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one is COc1ccc([C@@H](C[N+](=O)[O-])[C@@]2(F)C(=O)ON=C2c2ccccc2)cc1.
What is the InChIKey of (4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is WWAYOOLRGZKDNI-QAPCUYQASA-N. The full InChI is InChI=1S/C18H15FN2O5/c1-25-14-9-7-12(8-10-14)15(11-21(23)24)18(19)16(20-26-17(18)22)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3/t15-,18+/m1/s1.
What are the key properties of (4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one?
(4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 358.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-fluoro-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 71527552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).